2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid

C42H43NO4 — CID 70187066

IUPAC2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCN(C)C2=C3C=C(CCc4ccccc4)CC=C3CCc3cc(-c4ccccc4)ccc32)cc1)C(=O)O
InChIInChI=1S/C42H43NO4/c1-43(25-26-47-37-22-16-32(17-23-37)28-40(46-2)42(44)45)41-38-24-21-35(33-11-7-4-8-12-33)29-36(38)20-19-34-18-15-31(27-39(34)41)14-13-30-9-5-3-6-10-30/h3-12,16-18,21-24,27,29,40H,13-15,19-20,25-26,28H2,1-2H3,(H,44,45)
InChIKeyNOCZBVHNHIHHAY-UHFFFAOYSA-N
MW625.81 g/mol
LogP8.55
Rot. Bonds13

About 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid

2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 70187066) has the molecular formula C42H43NO4 and a molecular weight of 625.81 g/mol. Its IUPAC name is 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid
PubChem CID70187066
Molecular FormulaC42H43NO4
Molecular Weight625.81 g/mol
Exact Mass625.32
IUPAC Name2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCN(C)C2=C3C=C(CCc4ccccc4)CC=C3CCc3cc(-c4ccccc4)ccc32)cc1)C(=O)O
InChIInChI=1S/C42H43NO4/c1-43(25-26-47-37-22-16-32(17-23-37)28-40(46-2)42(44)45)41-38-24-21-35(33-11-7-4-8-12-33)29-36(38)20-19-34-18-15-31(27-39(34)41)14-13-30-9-5-3-6-10-30/h3-12,16-18,21-24,27,29,40H,13-15,19-20,25-26,28H2,1-2H3,(H,44,45)
InChIKeyNOCZBVHNHIHHAY-UHFFFAOYSA-N
XLogP8.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid with MolForge

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Related Compounds

2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
3-[4-[2-[(5-butyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
CID 22727800
3-[4-[2-[(6-benzyl-13-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
CID 22727690
2-ethoxy-3-[4-[2-[methyl-(6-methyl-13-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)amino]ethoxy]phenyl]propanoic acid
CID 22727676
3-[4-[2-[(6-benzyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-methylamino]ethoxy]phenyl]-2-methoxypropanoic acid
CID 22727750
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
(2S)-2-methoxy-3-[4-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]phenyl]propanoic acid
CID 71207534
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid (CID 70187066) is 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid is COC(Cc1ccc(OCCN(C)C2=C3C=C(CCc4ccccc4)CC=C3CCc3cc(-c4ccccc4)ccc32)cc1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid?
The InChIKey is NOCZBVHNHIHHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43NO4/c1-43(25-26-47-37-22-16-32(17-23-37)28-40(46-2)42(44)45)41-38-24-21-35(33-11-7-4-8-12-33)29-36(38)20-19-34-18-15-31(27-39(34)41)14-13-30-9-5-3-6-10-30/h3-12,16-18,21-24,27,29,40H,13-15,19-20,25-26,28H2,1-2H3,(H,44,45).
What are the key properties of 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid?
2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 625.81 g/mol, XLogP of 8.55, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-[2-[methyl-[6-phenyl-14-(2-phenylethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1,3(8),4,6,11,14-hexaenyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 70187066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).